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BioLiP

PDB CCD ID: OQX
Number of entries in BioLiP: 1
Chemical formula: C22 H19 Cl N4 O2
InChI: InChI=1S/C22H19ClN4O2/c1-29-19-11-9-18(10-12-19)26(14-16-5-4-6-17(23)13-16)22(28)15-27-21-8-3-2-7-20(21)24-25-27/h2-13H,14-15H2,1H3
InChIKey: RVLKWCGLMRBJIF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)N(Cc2cccc(Cl)c2)C(=O)Cn3nnc4ccccc34
ACDLabs 12.01COc1ccc(cc1)N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N(Cc2cccc(c2)Cl)C(=O)Cn3c4ccccc4nn3
Name:2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)acetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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